#This is and old heme a parameter with no ligand
CONFLIST HA0        HA0BK HA001 HA0+1 

NATOM    HA0BK      0
NATOM    HA001      50
NATOM    HA0+1      50

IATOM    HA001 FE   0
IATOM    HA001  CHA 1
IATOM    HA001  CHB 2
IATOM    HA001  CHC 3
IATOM    HA001  CHD 4
IATOM    HA001  N A 5
IATOM    HA001  C1A 6
IATOM    HA001  C2A 7
IATOM    HA001  C3A 8
IATOM    HA001  C4A 9
IATOM    HA001  CMA 10
IATOM    HA001  OMA 11
IATOM    HA001  N B 12
IATOM    HA001  C1B 13
IATOM    HA001  C2B 14
IATOM    HA001  C3B 15
IATOM    HA001  C4B 16
IATOM    HA001  CMB 17
IATOM    HA001  N C 18
IATOM    HA001  C1C 19
IATOM    HA001  C2C 20
IATOM    HA001  C3C 21
IATOM    HA001  C4C 22
IATOM    HA001  CMC 23
IATOM    HA001  CAC 24
IATOM    HA001  CBC 25
IATOM    HA001  N D 26
IATOM    HA001  C1D 27
IATOM    HA001  C2D 28
IATOM    HA001  C3D 29
IATOM    HA001  C4D 30
IATOM    HA001  CMD 31
IATOM    HA001  HHA 32
IATOM    HA001  HHB 33
IATOM    HA001  HHC 34
IATOM    HA001  HHD 35
IATOM    HA001  HMA 36
IATOM    HA001 1HMB 37
IATOM    HA001 2HMB 38
IATOM    HA001 3HMB 39
IATOM    HA001 1HMC 40
IATOM    HA001 2HMC 41
IATOM    HA001 3HMC 42
IATOM    HA001  HAC 43
IATOM    HA001 1HBC 44
IATOM    HA001 2HBC 45
IATOM    HA001 3HBC 46
IATOM    HA001 1HMD 47
IATOM    HA001 2HMD 48
IATOM    HA001 3HMD 49
IATOM    HA0+1 FE   0
IATOM    HA0+1  CHA 1
IATOM    HA0+1  CHB 2
IATOM    HA0+1  CHC 3
IATOM    HA0+1  CHD 4
IATOM    HA0+1  N A 5
IATOM    HA0+1  C1A 6
IATOM    HA0+1  C2A 7
IATOM    HA0+1  C3A 8
IATOM    HA0+1  C4A 9
IATOM    HA0+1  CMA 10
IATOM    HA0+1  OMA 11
IATOM    HA0+1  N B 12
IATOM    HA0+1  C1B 13
IATOM    HA0+1  C2B 14
IATOM    HA0+1  C3B 15
IATOM    HA0+1  C4B 16
IATOM    HA0+1  CMB 17
IATOM    HA0+1  N C 18
IATOM    HA0+1  C1C 19
IATOM    HA0+1  C2C 20
IATOM    HA0+1  C3C 21
IATOM    HA0+1  C4C 22
IATOM    HA0+1  CMC 23
IATOM    HA0+1  CAC 24
IATOM    HA0+1  CBC 25
IATOM    HA0+1  N D 26
IATOM    HA0+1  C1D 27
IATOM    HA0+1  C2D 28
IATOM    HA0+1  C3D 29
IATOM    HA0+1  C4D 30
IATOM    HA0+1  CMD 31
IATOM    HA0+1  HHA 32
IATOM    HA0+1  HHB 33
IATOM    HA0+1  HHC 34
IATOM    HA0+1  HHD 35
IATOM    HA0+1  HMA 36
IATOM    HA0+1 1HMB 37
IATOM    HA0+1 2HMB 38
IATOM    HA0+1 3HMB 39
IATOM    HA0+1 1HMC 40
IATOM    HA0+1 2HMC 41
IATOM    HA0+1 3HMC 42
IATOM    HA0+1  HAC 43
IATOM    HA0+1 1HBC 44
IATOM    HA0+1 2HBC 45
IATOM    HA0+1 3HBC 46
IATOM    HA0+1 1HMD 47
IATOM    HA0+1 2HMD 48
IATOM    HA0+1 3HMD 49

ATOMNAME HA001    0 FE  
ATOMNAME HA001    1  CHA
ATOMNAME HA001    2  CHB
ATOMNAME HA001    3  CHC
ATOMNAME HA001    4  CHD
ATOMNAME HA001    5  N A
ATOMNAME HA001    6  C1A
ATOMNAME HA001    7  C2A
ATOMNAME HA001    8  C3A
ATOMNAME HA001    9  C4A
ATOMNAME HA001   10  CMA
ATOMNAME HA001   11  OMA
ATOMNAME HA001   12  N B
ATOMNAME HA001   13  C1B
ATOMNAME HA001   14  C2B
ATOMNAME HA001   15  C3B
ATOMNAME HA001   16  C4B
ATOMNAME HA001   17  CMB
ATOMNAME HA001   18  N C
ATOMNAME HA001   19  C1C
ATOMNAME HA001   20  C2C
ATOMNAME HA001   21  C3C
ATOMNAME HA001   22  C4C
ATOMNAME HA001   23  CMC
ATOMNAME HA001   24  CAC
ATOMNAME HA001   25  CBC
ATOMNAME HA001   26  N D
ATOMNAME HA001   27  C1D
ATOMNAME HA001   28  C2D
ATOMNAME HA001   29  C3D
ATOMNAME HA001   30  C4D
ATOMNAME HA001   31  CMD
ATOMNAME HA001   32  HHA
ATOMNAME HA001   33  HHB
ATOMNAME HA001   34  HHC
ATOMNAME HA001   35  HHD
ATOMNAME HA001   36  HMA
ATOMNAME HA001   37 1HMB
ATOMNAME HA001   38 2HMB
ATOMNAME HA001   39 3HMB
ATOMNAME HA001   40 1HMC
ATOMNAME HA001   41 2HMC
ATOMNAME HA001   42 3HMC
ATOMNAME HA001   43  HAC
ATOMNAME HA001   44 1HBC
ATOMNAME HA001   45 2HBC
ATOMNAME HA001   46 3HBC
ATOMNAME HA001   47 1HMD
ATOMNAME HA001   48 2HMD
ATOMNAME HA001   49 3HMD
ATOMNAME HA0+1    0 FE  
ATOMNAME HA0+1    1  CHA
ATOMNAME HA0+1    2  CHB
ATOMNAME HA0+1    3  CHC
ATOMNAME HA0+1    4  CHD
ATOMNAME HA0+1    5  N A
ATOMNAME HA0+1    6  C1A
ATOMNAME HA0+1    7  C2A
ATOMNAME HA0+1    8  C3A
ATOMNAME HA0+1    9  C4A
ATOMNAME HA0+1   10  CMA
ATOMNAME HA0+1   11  OMA
ATOMNAME HA0+1   12  N B
ATOMNAME HA0+1   13  C1B
ATOMNAME HA0+1   14  C2B
ATOMNAME HA0+1   15  C3B
ATOMNAME HA0+1   16  C4B
ATOMNAME HA0+1   17  CMB
ATOMNAME HA0+1   18  N C
ATOMNAME HA0+1   19  C1C
ATOMNAME HA0+1   20  C2C
ATOMNAME HA0+1   21  C3C
ATOMNAME HA0+1   22  C4C
ATOMNAME HA0+1   23  CMC
ATOMNAME HA0+1   24  CAC
ATOMNAME HA0+1   25  CBC
ATOMNAME HA0+1   26  N D
ATOMNAME HA0+1   27  C1D
ATOMNAME HA0+1   28  C2D
ATOMNAME HA0+1   29  C3D
ATOMNAME HA0+1   30  C4D
ATOMNAME HA0+1   31  CMD
ATOMNAME HA0+1   32  HHA
ATOMNAME HA0+1   33  HHB
ATOMNAME HA0+1   34  HHC
ATOMNAME HA0+1   35  HHD
ATOMNAME HA0+1   36  HMA
ATOMNAME HA0+1   37 1HMB
ATOMNAME HA0+1   38 2HMB
ATOMNAME HA0+1   39 3HMB
ATOMNAME HA0+1   40 1HMC
ATOMNAME HA0+1   41 2HMC
ATOMNAME HA0+1   42 3HMC
ATOMNAME HA0+1   43  HAC
ATOMNAME HA0+1   44 1HBC
ATOMNAME HA0+1   45 2HBC
ATOMNAME HA0+1   46 3HBC
ATOMNAME HA0+1   47 1HMD
ATOMNAME HA0+1   48 2HMD
ATOMNAME HA0+1   49 3HMD

#1.Basic Conformer Information: name, pka, em, rxn.

#23456789A123456789B123456789C
PROTON   HA001      0
PKA      HA001      0.0
ELECTRON HA001      0 
EM       HA001      0.0
RXN      HA001      0.0

PROTON   HA0+1      0  
PKA      HA0+1      0.0
ELECTRON HA0+1      -1
EM       HA0+1      -120.
RXN      HA0+1      -4.8 # 1/2 of existing value 

#2.Structure Connectivity
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G
CONNECT  HA001 FE   sp3d2     0     N A 0     N B 0     N C 0     N D
CONNECT  HA001  CHA sp2       0     C1A 0     C4D 0     HHA
CONNECT  HA001  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  HA001  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  HA001  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  HA001  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  HA001  C1A sp2       0     CHA 0     N A 0     C2A
CONNECT  HA001  C2A sp2       0     C1A 0     C3A +1    CAA
CONNECT  HA001  C3A sp2       0     C2A 0     C4A 0     CMA
CONNECT  HA001  C4A sp2       0     CHB 0     N A 0     C3A
CONNECT  HA001  CMA sp2       0     C3A 0     HMA 0     OMA
CONNECT  HA001  OMA sp2       0     CMA
CONNECT  HA001  N B sp2       0    FE   0     C1B 0     C4B
CONNECT  HA001  C1B sp2       0     CHB 0     N B 0     C2B
CONNECT  HA001  C2B sp2       0     C1B 0     C3B 0     CMB
CONNECT  HA001  C3B sp2       0     C2B 0     C4B +3    C11
CONNECT  HA001  C4B sp2       0     CHC 0     N B 0     C3B
CONNECT  HA001  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  HA001  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  HA001  C1C sp2       0     CHC 0     N C 0     C2C
CONNECT  HA001  C2C sp2       0     C1C 0     C3C 0     CMC
CONNECT  HA001  C3C sp2       0     C2C 0     C4C 0     CAC
CONNECT  HA001  C4C sp2       0     CHD 0     N C 0     C3C
CONNECT  HA001  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  HA001  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  HA001  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC
CONNECT  HA001  N D sp2       0    FE   0     C1D 0     C4D
CONNECT  HA001  C1D sp2       0     CHD 0     N D 0     C2D
CONNECT  HA001  C2D sp2       0     C1D 0     C3D 0     CMD
CONNECT  HA001  C3D sp2       0     C2D 0     C4D +2    CAD
CONNECT  HA001  C4D sp2       0     CHA 0     N D 0     C3D
CONNECT  HA001  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  HA001  HHA s         0     CHA
CONNECT  HA001  HHB s         0     CHB
CONNECT  HA001  HHC s         0     CHC
CONNECT  HA001  HHD s         0     CHD
CONNECT  HA001  HMA s         0     CMA
CONNECT  HA001 1HMB s         0     CMB
CONNECT  HA001 2HMB s         0     CMB
CONNECT  HA001 3HMB s         0     CMB
CONNECT  HA001 1HMC s         0     CMC
CONNECT  HA001 2HMC s         0     CMC
CONNECT  HA001 3HMC s         0     CMC
CONNECT  HA001  HAC s         0     CAC
CONNECT  HA001 1HBC s         0     CBC
CONNECT  HA001 2HBC s         0     CBC
CONNECT  HA001 3HBC s         0     CBC
CONNECT  HA001 1HMD s         0     CMD
CONNECT  HA001 2HMD s         0     CMD
CONNECT  HA001 3HMD s         0     CMD

CONNECT  HA0+1 FE   sp3d2     0     N A 0     N B 0     N C 0     N D
CONNECT  HA0+1  CHA sp2       0     C1A 0     C4D 0     HHA
CONNECT  HA0+1  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  HA0+1  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  HA0+1  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  HA0+1  N A sp2       0    FE   0     C1A 0     C4A
CONNECT  HA0+1  C1A sp2       0     CHA 0     N A 0     C2A
CONNECT  HA0+1  C2A sp2       0     C1A 0     C3A +1    CAA
CONNECT  HA0+1  C3A sp2       0     C2A 0     C4A 0     CMA
CONNECT  HA0+1  C4A sp2       0     CHB 0     N A 0     C3A
CONNECT  HA0+1  CMA sp2       0     C3A 0     HMA 0     OMA
CONNECT  HA0+1  OMA sp2       0     CMA
CONNECT  HA0+1  N B sp2       0    FE   0     C1B 0     C4B
CONNECT  HA0+1  C1B sp2       0     CHB 0     N B 0     C2B
CONNECT  HA0+1  C2B sp2       0     C1B 0     C3B 0     CMB
CONNECT  HA0+1  C3B sp2       0     C2B 0     C4B +3    C11
CONNECT  HA0+1  C4B sp2       0     CHC 0     N B 0     C3B
CONNECT  HA0+1  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  HA0+1  N C sp2       0    FE   0     C1C 0     C4C
CONNECT  HA0+1  C1C sp2       0     CHC 0     N C 0     C2C
CONNECT  HA0+1  C2C sp2       0     C1C 0     C3C 0     CMC
CONNECT  HA0+1  C3C sp2       0     C2C 0     C4C 0     CAC
CONNECT  HA0+1  C4C sp2       0     CHD 0     N C 0     C3C
CONNECT  HA0+1  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  HA0+1  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  HA0+1  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC
CONNECT  HA0+1  N D sp2       0    FE   0     C1D 0     C4D
CONNECT  HA0+1  C1D sp2       0     CHD 0     N D 0     C2D
CONNECT  HA0+1  C2D sp2       0     C1D 0     C3D 0     CMD
CONNECT  HA0+1  C3D sp2       0     C2D 0     C4D +2    CAD
CONNECT  HA0+1  C4D sp2       0     CHA 0     N D 0     C3D
CONNECT  HA0+1  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  HA0+1  HHA s         0     CHA
CONNECT  HA0+1  HHB s         0     CHB
CONNECT  HA0+1  HHC s         0     CHC
CONNECT  HA0+1  HHD s         0     CHD
CONNECT  HA0+1  HMA s         0     CMA
CONNECT  HA0+1 1HMB s         0     CMB
CONNECT  HA0+1 2HMB s         0     CMB
CONNECT  HA0+1 3HMB s         0     CMB
CONNECT  HA0+1 1HMC s         0     CMC
CONNECT  HA0+1 2HMC s         0     CMC
CONNECT  HA0+1 3HMC s         0     CMC
CONNECT  HA0+1  HAC s         0     CAC
CONNECT  HA0+1 1HBC s         0     CBC
CONNECT  HA0+1 2HBC s         0     CBC
CONNECT  HA0+1 3HBC s         0     CBC
CONNECT  HA0+1 1HMD s         0     CMD
CONNECT  HA0+1 2HMD s         0     CMD
CONNECT  HA0+1 3HMD s         0     CMD

#3.Atom Parameters: Partial Charges and Radii
# Radii(vdw) were collected from http://www.webelements.com/
RADIUS   HA0   FE   1.95
RADIUS   HA0    CHA 1.70
RADIUS   HA0    CHB 1.70
RADIUS   HA0    CHC 1.70
RADIUS   HA0    CHD 1.70
RADIUS   HA0    N A 1.55
RADIUS   HA0    C1A 1.70
RADIUS   HA0    C2A 1.70
RADIUS   HA0    C3A 1.70
RADIUS   HA0    C4A 1.70
RADIUS   HA0    CMA 1.70
RADIUS   HA0    OMA 1.52
RADIUS   HA0    N B 1.55
RADIUS   HA0    C1B 1.70
RADIUS   HA0    C2B 1.70
RADIUS   HA0    C3B 1.70
RADIUS   HA0    C4B 1.70
RADIUS   HA0    CMB 1.70
RADIUS   HA0    N C 1.55
RADIUS   HA0    C1C 1.70
RADIUS   HA0    C2C 1.70
RADIUS   HA0    C3C 1.70
RADIUS   HA0    C4C 1.70
RADIUS   HA0    CMC 1.70
RADIUS   HA0    CAC 1.70
RADIUS   HA0    CBC 1.70
RADIUS   HA0    N D 1.55
RADIUS   HA0    C1D 1.70
RADIUS   HA0    C2D 1.70
RADIUS   HA0    C3D 1.70
RADIUS   HA0    C4D 1.70
RADIUS   HA0    CMD 1.70
RADIUS   HA0    HHA 1.20
RADIUS   HA0    HHB 1.20
RADIUS   HA0    HHC 1.20
RADIUS   HA0    HHD 1.20
RADIUS   HA0    HMA 1.20
RADIUS   HA0   1HMB 1.20
RADIUS   HA0   2HMB 1.20
RADIUS   HA0   3HMB 1.20
RADIUS   HA0   1HMC 1.20
RADIUS   HA0   2HMC 1.20
RADIUS   HA0   3HMC 1.20
RADIUS   HA0    HAC 1.20
RADIUS   HA0   1HBC 1.20
RADIUS   HA0   2HBC 1.20
RADIUS   HA0   3HBC 1.20
RADIUS   HA0   1HMD 1.20
RADIUS   HA0   2HMD 1.20
RADIUS   HA0   3HMD 1.20

CHARGE   HA001 FE     2.00
CHARGE   HA001  N A  -0.50
CHARGE   HA001  N B  -0.50
CHARGE   HA001  N C  -0.50
CHARGE   HA001  N D  -0.50
CHARGE   HA001  CMA   0.30
CHARGE   HA001  OMA  -0.30
CHARGE   HA0+1 FE     3.00
CHARGE   HA0+1  N A  -0.50
CHARGE   HA0+1  N B  -0.50
CHARGE   HA0+1  N C  -0.50
CHARGE   HA0+1  N D  -0.50
CHARGE   HA0+1  CMA   0.30
CHARGE   HA0+1  OMA  -0.30
